131769803
  -OEChem-06042102523D

 57 56  0     1  0  0  0  0  0999 V2000
    3.6106    2.8523    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    0.9053   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    2.2656   -0.3793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4501   -2.2551    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -1.1716    2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -0.1158    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.9216   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -1.3027    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -3.4840   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    2.1704   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -3.0758    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -3.6257   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -1.5845   -1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -2.2779   -1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.3191    3.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    2.5084   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    2.5913   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    2.3833   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    2.7210    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    1.6538    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    0.0279   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227    0.5108    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715    0.5439   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    0.5441   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    1.0423   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    2.9416   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -2.9163    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341   -1.7648    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -1.6267    3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -0.5238    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.1499    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -1.5896   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -3.0057   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -3.5093   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -4.3756   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -1.9069    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    1.7971   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -3.2565    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -4.2042   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -0.7256   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.9690   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    0.1829    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -0.9293    4.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.4498    3.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    2.8874    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    2.9289    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    3.5818   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    2.3407   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    1.9878   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    3.1205    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    1.9289    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501   -1.0688   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    0.2803   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -0.1005    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596    1.6365   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    0.2399   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    0.1404   -3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  2  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131769803

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
43
76
58
216
100
112
144
50
55
211
103
128
194
137
24
135
152
5
126
45
186
111
102
42
206
210
68
182
1
107
145
7
86
14
70
167
183
9
217
180
81
213
72
133
22
181
20
75
136
202
94
172
121
62
67
87
163
99
138
185
159
168
3
158
123
61
162
116
37
166
109
209
184
89
65
200
122
104
212
119
47
155
140
30
174
12
90
57
16
208
92
97
39
19
149
195
51
188
215
96
23
218
8
6
88
110
131
154
176
173
205
150
56
78
203
98
157
59
82
221
83
219
169
161
54
25
77
160
52
31
139
207
79
64
120
40
91
127
21
164
214
220
113
117
171
141
170
153
18
69
192
74
32
130
190
46
66
60
84
124
193
204
148
71
63
73
146
28
187
143
44
17
93
197
38
177
196
105
34
95
179
80
85
201
142
151
175
26
108
115
178
10
129
13
118
156
101
199
114
36
125
165
41
11
35
191
53
29
198
27
15
134
147
33
132
106
4
189
48
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.68
10 -0.29
11 -0.29
12 -0.29
13 -0.29
14 -0.29
16 -0.15
17 0.28
18 -0.15
19 -0.29
2 0.14
20 -0.29
21 0.14
22 -0.29
3 0.42
31 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
40 0.15
41 0.15
45 0.15
46 0.4
49 0.15
50 0.15
51 0.15
54 0.15
6 -0.29
7 0.28
8 -0.29
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 23 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
07DAA5CB00000002

> <PUBCHEM_MMFF94_ENERGY>
13.1125

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 18055630874366703992
11112662 9 18335130956162195985
12156800 1 17195685259391797171
13965767 371 17695391252834125730
14251757 17 18261116283404232731
14251764 3 17530677684974222949
19930381 70 18267027146114176551
20764821 26 18192742087610644215
238 59 18194699067773408930
35225 105 17821443552066902214

> <PUBCHEM_SHAPE_MULTIPOLES>
467.46
8.06
5.02
2.32
4.52
1.47
1.69
-4.79
-3.24
-1.11
-0.33
1.11
1.38
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.114

> <PUBCHEM_SHAPE_VOLUME>
286.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
